Gaussian 09 GINC-KIMIK2021 CBGUSER 000224095 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.0485999999998 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,9,7,8,6,5,1,4,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25BrO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s5;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23542.inp" -scrdir="/scratch/" chk=000224095.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 5 4 4 14 6 8 18 7 10 9 11 9 12 13 14 19 15 20 16 21 17 22 15 23 17 24 25 1.9693 1.2209 1.2199 1.4792 1.5085 1.5105 1.1129 1.4334 1.3809 1.47 1.3886 1.4293 1.3841 1.3871 1.4127 1.0957 1.4028 1.0891 1.4077 1.0892 1.4067 1.0881 1.4006 1.0968 1.3952 1.0906 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 1 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 14 14 6 8 18 8 18 18 7 10 10 9 11 11 9 12 12 8 13 13 14 19 19 15 20 20 16 21 21 17 22 22 10 15 15 14 23 23 17 24 24 16 25 25 124.7858 117.526 117.6879 110.96 111.0519 105.9682 103.378 112.8144 112.8023 109.9617 129.0443 120.9938 108.2726 120.7623 130.9651 110.0518 129.0733 120.8733 108.3284 131.1099 120.5617 117.4233 122.263 120.3116 118.6244 121.0835 120.2919 118.2121 121.1924 120.5914 118.347 121.1591 120.4939 118.7163 119.1552 122.1284 120.066 120.3515 119.5824 121.0529 119.1472 119.7996 120.9525 119.2567 119.7906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 3 3 1 1 8 8 18 18 1 1 6 6 18 18 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 4 4 10 10 12 12 24 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 10 15 10 15 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 19 14 19 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 4 15 4 15 14 23 14 23 17 24 17 24 16 25 16 25 11 23 11 23 13 25 13 25 -178.4358 1.4229 1.7592 -178.3821 -119.8636 60.2808 -0.7528 179.3916 121.4027 -58.4529 119.922 -60.5423 0.8746 -179.5897 -121.2889 58.2467 0.376 -179.5387 -179.7549 0.3305 179.3351 -1.1915 -0.5065 178.9668 0.1924 -179.8189 -179.9047 0.084 -0.0812 -179.9209 -179.9739 0.1864 -0.6868 179.3231 179.7332 -0.2569 -179.2077 1.5286 0.2841 -178.9796 -179.931 -0.02 0.0566 179.9675 -179.679 0.4666 0.8368 -179.0175 0.0358 -179.9096 179.8768 -0.0685 -0.1227 -179.9221 179.1456 -0.6538 0.1047 179.9504 -179.8069 0.0388 179.9117 -0.1425 -0.2345 179.7113 -0.0735 -179.9183 179.7247 -0.1202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 35611 LenC2= 6278 LenP2D= 21509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.97D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00494 0.00643 0.01342 0.01540 0.01553 0.01634 0.01712 0.01816 0.02031 0.02045 0.02066 0.02082 0.02084 0.02132 0.02138 0.02154 0.02161 0.02183 0.02198 0.03691 0.07240 0.09507 0.10097 0.13679 0.13970 0.15098 0.15992 0.15998 0.16000 0.16000 0.16002 0.16019 0.21732 0.22002 0.22560 0.22758 0.24087 0.24430 0.24736 0.24973 0.25002 0.25084 0.25770 0.30643 0.30791 0.32285 0.33381 0.34077 0.34517 0.34752 0.34801 0.34910 0.34923 0.35020 0.35898 0.36304 0.38775 0.41583 0.41654 0.43452 0.44262 0.44873 0.45353 0.46800 0.47230 0.48493 0.50647 0.68340 0.95210 RFO step: Lambda=-1.30222676D-07. 1 2 0.00039140 0.00000012 0.00000034 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.91015 2.44278 2.44253 2.79786 2.86202 2.86025 2.08057 2.70510 2.64323 2.78681 2.66855 2.70091 2.65363 2.66561 2.67650 2.06581 2.66409 2.06829 2.67819 2.06943 2.67364 2.06990 2.67484 2.06564 2.67943 2.06960 2.06984 2.16319 2.06086 2.05913 1.93969 1.94577 1.76372 1.81332 2.00094 2.00518 1.90996 2.25678 2.11631 1.89477 2.10086 2.28742 1.91263 2.26102 2.10942 1.89409 2.28566 2.10326 2.04667 2.14531 2.09106 2.07846 2.11211 2.09261 2.06939 2.10903 2.10457 2.06951 2.11415 2.09952 2.07045 2.07211 2.14062 2.08345 2.12567 2.07406 2.10679 2.08957 2.08682 2.10799 2.08963 2.08556 -3.13445 0.00718 0.00956 -3.13201 -2.09007 1.06941 0.00449 -3.11921 2.20695 -0.91675 2.08602 -1.07213 -0.00441 3.12062 -2.20420 0.92084 -0.00300 -3.12864 3.12240 -0.00325 3.12341 -0.03678 0.00155 3.12455 0.00013 -3.12067 3.12348 0.00267 0.00106 3.13818 -3.12048 0.01664 0.00279 3.12616 -3.12393 -0.00056 -3.12342 0.03868 0.00000 -3.12108 3.12043 -0.01704 0.00171 -3.13576 -3.13926 0.00230 0.02032 -3.12131 0.00265 -3.14046 -3.13452 0.00555 -0.00064 -3.13825 3.12050 -0.01712 -0.00235 3.13898 3.13515 -0.00670 3.13711 -0.00301 -0.00445 3.13862 0.00185 -3.13949 3.13947 -0.00187 0.00005 -0.00002 -0.00002 0.00017 -0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00005 0.00008 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 -0.00009 -0.00008 0.00070 -0.00005 -0.00002 -0.00005 -0.00005 0.00004 -0.00005 0.00000 -0.00010 -0.00005 -0.00003 -0.00014 -0.00001 0.00011 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00015 -0.00003 -0.00004 -0.00001 -0.00001 0.00014 -0.00007 -0.00007 -0.00016 -0.00016 -0.00024 0.00004 0.00026 0.00025 -0.00004 -0.00004 0.00009 0.00002 -0.00008 0.00005 -0.00003 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00013 0.00012 0.00001 0.00004 0.00009 -0.00013 -0.00001 0.00011 -0.00010 0.00002 0.00006 -0.00008 -0.00013 -0.00006 0.00019 -0.00011 -0.00008 0.00019 -0.00003 -0.00007 0.00010 -0.00001 -0.00007 0.00008 0.00029 0.00027 0.00031 0.00030 0.00072 0.00072 0.00047 0.00046 0.00097 0.00097 -0.00080 -0.00067 -0.00055 -0.00042 -0.00106 -0.00093 -0.00023 -0.00010 -0.00023 -0.00009 0.00001 0.00009 0.00000 0.00009 -0.00012 0.00013 -0.00028 -0.00002 0.00012 -0.00004 0.00029 0.00013 0.00043 0.00020 0.00031 0.00009 -0.00014 -0.00011 0.00000 0.00003 -0.00042 -0.00020 -0.00014 0.00008 0.00005 0.00007 -0.00003 -0.00001 -0.00005 0.00002 0.00010 0.00017 -0.00003 -0.00002 -0.00007 -0.00005 0.00010 0.00004 -0.00012 -0.00018 -0.00003 -0.00010 -0.00004 -0.00011 -0.00001 0.00005 -0.00003 0.00003 0.00027 0.00000 0.00000 0.00006 -0.00007 -0.00010 0.00000 0.00006 0.00006 0.00005 0.00000 0.00009 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00007 -0.00006 -0.00001 -0.00013 -0.00012 -0.00029 0.00002 0.00024 0.00026 0.00004 -0.00001 -0.00004 -0.00007 0.00009 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00013 0.00003 0.00010 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00016 0.00021 -0.00011 0.00005 0.00006 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00010 -0.00002 -0.00021 -0.00012 -0.00011 0.00004 -0.00032 -0.00016 0.00019 0.00035 0.00028 -0.00007 0.00048 0.00014 -0.00001 -0.00036 0.00004 0.00011 -0.00010 -0.00003 0.00000 -0.00014 0.00017 0.00002 0.00027 0.00007 0.00019 -0.00001 -0.00016 0.00004 -0.00007 0.00013 -0.00048 -0.00030 -0.00017 0.00001 0.00028 0.00020 -0.00010 -0.00018 0.00037 -0.00001 0.00016 -0.00023 -0.00006 -0.00014 0.00009 0.00000 0.00018 0.00003 -0.00001 -0.00016 0.00002 -0.00004 0.00010 0.00004 -0.00023 -0.00010 0.00015 0.00028 -0.00012 0.00002 -0.00003 0.00011 0.00015 0.00002 0.00021 0.00007 0.00085 -0.00009 -0.00009 0.00076 -0.00011 -0.00012 -0.00005 0.00000 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00014 -0.00003 0.00012 0.00001 0.00004 -0.00001 0.00004 0.00000 -0.00018 -0.00002 -0.00001 0.00000 0.00000 0.00021 -0.00013 -0.00008 -0.00029 -0.00029 -0.00053 0.00006 0.00050 0.00051 0.00000 -0.00005 0.00005 -0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00026 0.00015 0.00010 0.00001 0.00009 -0.00010 0.00000 0.00008 -0.00008 0.00001 0.00006 -0.00007 -0.00019 -0.00021 0.00040 -0.00022 -0.00002 0.00024 -0.00003 -0.00005 0.00008 0.00001 -0.00007 0.00006 0.00019 0.00026 0.00010 0.00017 0.00061 0.00076 0.00015 0.00030 0.00117 0.00132 -0.00052 -0.00074 -0.00006 -0.00028 -0.00107 -0.00129 -0.00019 0.00002 -0.00033 -0.00012 0.00001 -0.00006 0.00017 0.00011 0.00015 0.00021 -0.00009 -0.00003 -0.00004 0.00000 0.00022 0.00026 -0.00005 -0.00010 0.00015 0.00010 0.00014 0.00010 -0.00010 -0.00015 -0.00004 -0.00021 0.00002 -0.00015 0.00000 -0.00008 0.00006 -0.00002 0.00013 0.00005 0.00009 0.00001 -0.00002 -0.00005 0.00003 -0.00001 -0.00014 -0.00006 0.00003 0.00010 -0.00015 -0.00007 -0.00008 0.00000 0.00014 0.00006 0.00018 0.00010 3.91099 2.44269 2.44244 2.79862 2.86191 2.86013 2.08052 2.70511 2.64334 2.78681 2.66855 2.70090 2.65362 2.66560 2.67636 2.06579 2.66421 2.06830 2.67823 2.06943 2.67368 2.06990 2.67466 2.06562 2.67942 2.06959 2.06984 2.16340 2.06074 2.05905 1.93940 1.94549 1.76318 1.81338 2.00144 2.00569 1.90996 2.25673 2.11636 1.89472 2.10088 2.28745 1.91259 2.26101 2.10946 1.89411 2.28567 2.10323 2.04641 2.14547 2.09116 2.07847 2.11220 2.09251 2.06939 2.10912 2.10450 2.06952 2.11421 2.09945 2.07027 2.07189 2.14103 2.08323 2.12565 2.07431 2.10676 2.08952 2.08689 2.10801 2.08956 2.08562 -3.13426 0.00744 0.00966 -3.13183 -2.08947 1.07017 0.00465 -3.11890 2.20812 -0.91543 2.08550 -1.07286 -0.00448 3.12034 -2.20527 0.91955 -0.00319 -3.12863 3.12207 -0.00337 3.12342 -0.03683 0.00173 3.12466 0.00028 -3.12047 3.12339 0.00264 0.00102 3.13819 -3.12026 0.01691 0.00274 3.12607 -3.12379 -0.00046 -3.12328 0.03878 -0.00010 -3.12122 3.12039 -0.01725 0.00173 -3.13590 -3.13927 0.00222 0.02037 -3.12132 0.00278 -3.14041 -3.13444 0.00556 -0.00066 -3.13831 3.12053 -0.01712 -0.00249 3.13892 3.13518 -0.00659 3.13696 -0.00308 -0.00453 3.13862 0.00199 -3.13943 3.13964 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000021 0.002226 0.000391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.537792e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 5 4 4 14 6 8 18 7 10 9 11 9 12 13 14 19 15 20 16 21 17 22 15 23 17 24 25 2.0692 1.2927 1.2925 1.4806 1.5145 1.5136 1.101 1.4315 1.3987 1.4747 1.4121 1.4293 1.4042 1.4106 1.4163 1.0932 1.4098 1.0945 1.4172 1.0951 1.4148 1.0953 1.4155 1.0931 1.4179 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 1 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 14 14 6 8 18 8 18 18 7 10 10 9 11 11 9 12 12 8 13 13 14 19 19 15 20 20 16 21 21 17 22 22 10 15 15 14 23 23 17 24 24 16 25 25 123.9416 118.0787 117.9796 111.1359 111.4846 101.0536 103.8957 114.6454 114.8881 109.4325 129.3042 121.2554 108.5622 120.3704 131.0595 109.5853 129.5469 120.8611 108.5235 130.9586 120.5076 117.2653 122.9174 119.8088 119.0868 121.015 119.8977 118.5674 120.8388 120.5833 118.5744 121.1317 120.2935 118.6282 118.723 122.6487 119.3728 121.7921 118.8351 120.7102 119.7237 119.5657 120.7792 119.7271 119.4938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 1 1 8 8 18 18 1 1 6 6 18 18 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 4 4 10 10 12 12 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 10 15 10 15 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 19 14 19 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 4 15 4 15 14 23 14 23 17 24 17 24 16 25 16 25 11 23 11 23 13 25 13 -179.5905 0.4112 0.5476 -179.4507 -119.7523 61.2729 0.2573 -178.7175 126.4491 -52.5256 119.52 -61.4284 -0.2529 178.7986 -126.2913 52.7603 -0.1719 -179.2581 178.9001 -0.1861 178.9581 -2.1073 0.0891 179.0237 0.0077 -178.8015 178.9621 0.153 0.0607 179.8047 -178.7905 0.9535 0.1598 179.116 -178.9882 -0.032 -178.9588 2.2164 0.0002 -178.8246 178.7875 -0.9763 0.0981 -179.6656 -179.8666 0.1316 1.164 -178.8377 0.1519 -179.9354 -179.595 0.3177 -0.0367 -179.8086 178.7912 -0.9806 -0.1349 179.8505 179.6309 -0.3836 179.743 -0.1724 -0.2552 179.8294 0.1059 -179.8795 179.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.0485999999998 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,9,7,8,6,5,1,4,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25BrO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s5;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.845017 0.000000 5.651672 2.162923 0.000000 5.748747 1.220903 1.219917 0.000000 1.969320 6.134530 5.239895 5.093371 0.000000 2.877365 4.698709 4.107386 3.738911 1.508520 0.000000 3.868709 4.925185 4.943470 4.248854 2.409668 1.433358 0.000000 2.880444 6.991410 6.455448 6.095333 1.510512 2.368906 2.350608 0.000000 3.869837 6.395076 6.310700 5.695224 2.409380 2.353032 1.470018 1.429319 0.000000 3.475701 3.577587 2.729627 2.488291 2.609001 1.380895 2.449462 3.728659 3.666374 0.000000 5.047314 4.131721 4.740532 3.775490 3.726393 2.453332 1.388616 3.714013 2.601104 2.854712 0.000000 3.484274 8.375368 7.779128 7.468311 2.613987 3.731733 3.666531 1.384090 2.447235 5.066930 4.980194 0.000000 5.047207 7.371423 7.544494 6.816160 3.723623 3.715778 2.601243 2.446066 1.387115 4.980481 3.292432 2.844865 0.000000 4.749952 2.312549 2.313692 1.479199 3.843668 2.387321 2.769743 4.690549 4.218015 1.412651 2.428611 6.073090 5.344039 0.000000 5.407916 2.729533 3.570487 2.483594 4.284874 2.793785 2.400529 4.698459 3.824794 2.462036 1.402811 6.050339 4.672237 1.400575 0.000000 4.757137 9.138194 8.809767 8.351556 3.851366 4.702442 4.231060 2.395730 2.783050 6.081555 5.357043 1.407713 2.438118 6.896750 6.607608 0.000000 5.401581 8.704036 8.709504 8.073809 4.276290 4.696785 3.825185 2.781817 2.399166 6.046903 4.674980 2.440178 1.406737 6.594613 6.034824 1.395202 0.000000 2.514508 6.495900 5.386923 5.399925 1.112936 2.194591 3.195263 2.196203 3.193804 2.991147 4.441600 2.994470 4.436440 4.288123 4.878363 4.291374 4.865633 0.000000 3.374769 3.910331 2.424679 2.699389 2.926404 2.173211 3.457718 4.296958 4.525009 1.095718 3.950107 5.532088 5.887725 2.181423 3.448484 6.692620 6.840244 3.052969 0.000000 5.906226 4.793613 5.699755 4.649027 4.571123 3.448025 2.162431 4.250255 2.920050 3.943837 1.089132 5.365538 3.134174 3.417083 2.166886 5.464245 4.534453 5.306330 5.039179 0.000000 3.365321 8.978108 8.142802 7.983924 2.910424 4.279596 4.508704 2.159545 3.442400 5.511194 5.872417 1.089203 3.933973 6.666699 6.828269 2.174542 3.426429 3.037096 5.781637 6.354236 0.000000 5.907504 7.259430 7.743198 6.877317 4.569579 4.254668 2.922012 3.440880 2.161037 5.370103 3.136060 3.932975 1.088138 5.454313 4.531862 3.423189 2.171745 5.302310 6.371462 2.625369 5.022050 0.000000 6.457892 2.411259 3.894070 2.684037 5.381125 3.890235 3.400763 5.737668 4.755861 3.446314 2.173894 7.067259 5.430513 2.163640 1.096811 7.526472 6.827995 5.958494 4.339020 2.506406 7.883299 5.102396 0.000000 5.470877 10.220499 9.834840 9.415110 4.759674 5.733724 5.319935 3.382726 3.873567 7.105789 6.442282 2.160201 3.422537 7.968186 7.698170 1.090573 2.155987 5.093332 7.656872 6.511575 2.493257 4.318624 8.613469 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21499 0.77525 1.36863 1.13786 1.14661 0.55413 0.34130 0.34470 0.02787 0.02259 0.02220 1.13259 0.85894 0.98179 0.90564 1.21502 1.08817 1.04772 0.33710 0.26867 0.35103 1.13259 0.85893 0.98208 0.90529 1.33802 0.96881 1.04414 0.40868 0.19526 0.34842 1.15949 0.83052 0.90025 0.56167 1.03181 0.96980 0.98332 0.18556 0.06243 0.28446 1.17437 0.81392 0.70556 0.94285 0.90154 0.83960 0.86039 0.23329 0.11910 0.26458 1.17434 0.81369 0.75348 0.38797 0.92619 0.89278 0.78783 -0.15774 -0.18117 0.19390 1.17436 0.81366 0.75974 0.45236 0.92360 0.92525 0.76096 -0.05524 -0.14874 0.19364 1.17435 0.81371 0.75616 0.37640 0.92476 0.89321 0.78534 -0.11985 -0.15786 0.18720 1.17432 0.81370 0.75572 0.43053 0.91384 0.92481 0.78699 -0.06455 -0.12946 0.20135 1.17431 0.81390 0.74871 0.61432 0.93370 0.95330 0.75239 0.15531 0.19897 0.20099 1.17431 0.81400 0.74835 0.55720 0.92079 0.94698 0.77502 0.05888 0.14936 0.23067 1.17434 0.81398 0.75192 0.56208 0.92767 0.94787 0.76163 0.03771 0.18558 0.22426 1.17433 0.81400 0.75124 0.54325 0.92534 0.94401 0.76761 0.06473 0.17806 0.23181 1.17435 0.81394 0.76718 0.35607 0.78497 0.95006 0.85415 -0.03844 -0.24944 0.21367 1.17437 0.81401 0.75427 0.56776 0.94626 0.92878 0.74515 0.13135 0.11912 0.20961 1.17439 0.81412 0.75766 0.51633 0.94658 0.91406 0.75614 0.14846 -0.02731 0.22984 1.17439 0.81410 0.75700 0.51693 0.92946 0.93019 0.75726 0.05622 0.06254 0.23019 0.50125 0.17459 0.50462 0.19033 0.51651 0.22681 0.51652 0.22145 0.51854 0.23102 0.50574 0.20863 0.51719 0.24471 0.51748 0.24495 -5.9520 -2.2609 1.0074 6.4461 -120.2568 -100.8130 -107.8972 -0.2852 -1.6485 4.3855 -10.6011 8.8427 1.7584 -0.2852 -1.6485 4.3855 -179.2132 -113.8956 25.9785 -5.7891 -37.6096 9.1372 24.8763 -20.2175 7.1623 -9.1220 -5130.7943 -1588.9163 -231.9728 80.6714 -26.9755 81.8100 77.9296 -10.1898 61.3179 -1052.1790 -853.9516 -302.5617 28.8443 -8.3177 16.0161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.0485999999998 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,9,7,8,6,5,1,4,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25BrO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s5;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.011463 0.000000 5.741873 2.281971 0.000000 5.842183 1.292663 1.292529 0.000000 2.069160 6.228651 5.292684 5.120058 0.000000 2.972398 4.783268 4.164480 3.757631 1.514518 0.000000 3.952633 5.003901 5.016271 4.271035 2.405300 1.431479 0.000000 2.977654 7.087952 6.523916 6.129370 1.513578 2.384474 2.357292 0.000000 3.954827 6.478084 6.384398 5.722574 2.405001 2.359650 1.474717 1.429262 0.000000 3.576244 3.652621 2.767463 2.491493 2.633249 1.398738 2.466449 3.761621 3.691373 0.000000 5.147411 4.180562 4.816637 3.785377 3.744737 2.467246 1.412138 3.743611 2.627676 2.871272 0.000000 3.592472 8.491760 7.864696 7.522624 2.639957 3.767993 3.692331 1.404241 2.464494 5.120460 5.027306 0.000000 5.151569 7.460140 7.640691 6.859015 3.743391 3.744070 2.625209 2.465657 1.410578 5.025257 3.326923 2.865681 0.000000 4.847478 2.380063 2.378724 1.480564 3.866583 2.403669 2.790535 4.722728 4.244090 1.416344 2.438959 6.125277 5.385895 0.000000 5.518669 2.771082 3.651677 2.491961 4.317517 2.821217 2.432526 4.739573 3.859366 2.484486 1.409774 6.109735 4.714974 1.415462 0.000000 4.869374 9.257404 8.910601 8.414062 3.884902 4.747454 4.268642 2.425654 2.815162 6.144019 5.413097 1.417238 2.462781 6.957738 6.673947 0.000000 5.517536 8.805454 8.812393 8.127387 4.309242 4.736986 3.857175 2.812882 2.429110 6.103832 4.718435 2.464031 1.414828 6.647043 6.087529 1.417891 0.000000 2.523325 6.594175 5.415886 5.424117 1.100992 2.212832 3.229670 2.214889 3.230306 3.005413 4.498291 3.017260 4.498118 4.317863 4.936996 4.336620 4.930112 0.000000 3.477752 3.976203 2.424852 2.692223 2.963332 2.193947 3.473960 4.337521 4.552667 1.093181 3.963815 5.595179 5.936188 2.177255 3.463745 6.762788 6.903958 3.059462 0.000000 6.008216 4.833988 5.783257 4.663350 4.591833 3.465721 2.187416 4.281215 2.949927 3.965750 1.094489 5.411937 3.166181 3.432618 2.173379 5.519148 4.574032 5.372000 5.058226 0.000000 3.462985 9.099027 8.220549 8.039099 2.938375 4.316115 4.534868 2.178930 3.461134 5.564350 5.921331 1.095096 3.960654 6.719341 6.889819 2.187943 3.457588 3.039707 5.846537 6.403560 0.000000 6.012890 7.336203 7.843025 6.917148 4.591997 4.283010 2.948890 3.465216 2.187952 5.413044 3.166778 3.960996 1.095346 5.493633 4.568621 3.454638 2.182882 5.372459 6.416344 2.653428 5.055970 0.000000 6.560526 2.410817 3.959856 2.675969 5.410453 3.913389 3.437951 5.781165 4.798655 3.456801 2.192268 7.129830 5.484506 2.165828 1.093092 7.599926 6.890219 6.013887 4.338401 2.531290 7.946111 5.154265 0.000000 5.588463 10.345629 9.940461 9.483762 4.802954 5.785722 5.362363 3.420166 3.910266 7.175337 6.502301 2.178793 3.448975 8.035000 7.769020 1.095183 2.177673 5.142464 7.736225 6.569474 2.517489 4.350951 8.691054 0.000000 6.565136 9.626217 9.785649 9.033265 5.403500 5.771111 4.782282 3.908091 3.424409 7.115231 5.467023 3.450261 2.176770 7.558075 6.869012 2.177001 1.095313 6.011207 7.953411 5.134165 4.354784 2.510498 7.578150 2.497533 0.000000 0.5445804 0.2478231 0.1764501 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 35611 LenC2= 6266 LenP2D= 21392. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 3.15D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -717.447854225494 -717.433236501870 0.014617723624 -717.740164217716 -0.306927715846 -717.751970597464 -0.011806379749 -717.769141441155 -0.017170843691 -717.774117213485 -0.004975772330 -717.777544877779 -0.003427664294 -717.777740344522 -0.000195466744 -717.777756439416 -0.000016094894 -717.777757702633 -0.000001263217 -717.777757795937 -0.000000093303 -717.777757821281 -0.000000025344 -717.777757823562 -0.000000002282 -717.777757823692 -0.000000000130 -717.777757823682 0.000000000010 -717.777757823686 -0.000000000004 -717.777757824 16 7.064536680049e+02 -3.781592170439e+03 1.300211034209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.34168712e+00 -8.89508308e-01 3.96353710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000438027 0.019957970 -0.013987548 0.056998845 -0.075985155 -0.016525146 0.027654347 0.091524955 0.018307318 -0.069369819 -0.013647785 -0.001596036 -0.000905335 -0.010450291 0.017750684 -0.007904423 -0.008313213 -0.000136926 -0.011159919 0.014221093 0.002883467 0.009980045 -0.005159394 0.000937854 0.011014197 0.013450687 0.001787343 0.011891798 0.007405966 0.002540980 0.004382970 -0.008784419 -0.001822769 -0.006794450 0.005675987 0.002087258 -0.004926385 -0.010297467 -0.001783469 -0.009137800 0.003748293 0.000421216 0.007796149 -0.013014510 -0.002382464 -0.011195499 0.009390758 0.001768398 -0.002278338 -0.013787257 -0.002385338 0.000050672 -0.000381285 -0.006745478 0.000674733 -0.001765030 -0.000452323 -0.000519145 -0.003534743 -0.000482479 -0.001179529 0.003762271 0.000428664 0.000806793 -0.004815742 -0.000738455 0.000006259 0.002894249 0.000468330 -0.003402130 0.000109520 0.000060593 -0.002922063 -0.002205458 -0.000403674 0.091524955 0.019008083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.794957242316 -717.794987046271 -0.000029803955 -717.794985979995 0.000001066276 -717.794987134000 -0.000001154005 -717.794987310551 -0.000000176551 -717.794987382573 -0.000000072022 -717.794987386242 -0.000000003669 -717.794987386301 -0.000000000059 -717.794987386340 -0.000000000040 -717.794987386317 0.000000000023 -717.794987386 10 7.055455264617e+02 -3.753324340671e+03 1.286666502172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.02452 -0.00309 0.04916 -0.00789 -0.00299 -0.00753 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21690 0.77216 1.36218 1.12297 1.15142 0.56498 0.36077 0.37269 0.02951 0.02240 0.02346 1.13276 0.85882 0.99123 0.92952 1.19188 1.05146 1.04256 0.35637 0.28521 0.36973 1.13276 0.85882 0.99156 0.92955 1.32834 0.92104 1.03599 0.42908 0.21260 0.36589 1.15966 0.83046 0.89374 0.64975 1.00326 0.94399 0.96145 0.17282 0.06244 0.30460 1.17446 0.81392 0.71275 0.91662 0.89485 0.83166 0.83613 0.23735 0.13602 0.26507 1.17435 0.81373 0.75213 0.41774 0.91984 0.89015 0.78813 -0.14861 -0.19081 0.19502 1.17438 0.81368 0.75869 0.47255 0.91897 0.92122 0.75610 -0.06147 -0.14812 0.19688 1.17437 0.81375 0.75470 0.40726 0.91874 0.89000 0.78529 -0.11464 -0.16679 0.18559 1.17434 0.81373 0.75443 0.45179 0.90760 0.92073 0.78321 -0.07008 -0.13776 0.20329 1.17434 0.81391 0.75033 0.61869 0.92648 0.95254 0.74686 0.15664 0.19212 0.20003 1.17435 0.81402 0.74853 0.56781 0.91374 0.94000 0.76974 0.05619 0.14711 0.23305 1.17437 0.81401 0.75231 0.57369 0.91766 0.94357 0.75594 0.04122 0.17797 0.22663 1.17437 0.81403 0.75127 0.55548 0.91705 0.93635 0.76303 0.06242 0.17390 0.23456 1.17439 0.81398 0.76735 0.36285 0.77587 0.94737 0.85058 -0.07147 -0.23949 0.21178 1.17439 0.81402 0.75595 0.57113 0.94468 0.92277 0.74104 0.12771 0.11823 0.20980 1.17443 0.81414 0.75781 0.52984 0.94256 0.90422 0.75124 0.14367 -0.02136 0.23215 1.17443 0.81412 0.75747 0.52877 0.92490 0.92190 0.75123 0.05259 0.06493 0.23124 0.50560 0.16560 0.50445 0.18746 0.51386 0.23232 0.51347 0.22721 0.51501 0.23824 0.50600 0.20440 0.51458 0.24847 0.51473 0.24941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O N C C C C C C C C C C C C C H H H H H H H H 0.000563 -0.209542 -0.205630 0.017824 -0.818833 0.388317 0.197114 0.351733 0.198710 -0.531928 -0.364535 -0.377366 -0.382442 0.406802 -0.379724 -0.228697 -0.221568 0.328801 0.308086 0.253823 0.259322 0.246751 0.289606 0.236950 0.235862 0.00000 -2.57546753e+00 -1.02758413e+00 4.37250859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5462 -2.6119 1.1114 7.1351 -121.5246 -101.4332 -108.7462 0.0512 -2.3915 5.1829 -10.9566 9.1348 1.8218 0.0512 -2.3915 5.1829 -202.5242 -120.3849 28.5744 -6.2005 -40.5690 9.2929 24.2168 -21.9630 9.0765 -9.4838 -5272.6022 -1661.1346 -250.2338 91.8047 -55.5394 91.5250 94.4669 -17.7543 73.1094 -1078.1854 -878.7970 -317.2214 36.9619 -13.0866 17.6642 0 -717.7949874 4.239E-9 5.609E-5 -8.1459502,6.7914758,1.3544744,0.03808,-1.778048,3.8533559 C01 [X(C13H8Br1N1O2)] -2.5754675 -1.0275841 0.4372509 @ 0.000002335 0.000047552 -0.000014448 -0.000023920 0.000006545 -0.000006785 -0.000017849 -0.000017788 -0.000003686 0.000207492 0.000031652 0.000028665 -0.000002516 -0.000116946 0.000091487 -0.000057334 -0.000034859 -0.000024928 0.000001121 0.000008475 -0.000008786 0.000010957 -0.000000775 -0.000024797 0.000010670 0.000018352 0.000002687 0.000121164 0.000050380 0.000020209 -0.000042146 0.000013875 0.000004338 0.000011660 0.000009532 0.000007247 0.000001791 -0.000002205 0.000005009 -0.000339295 -0.000054965 -0.000015899 0.000132100 0.000013871 -0.000004122 -0.000007848 -0.000004934 -0.000000548 0.000002335 0.000007903 -0.000008205 0.000002234 0.000035605 -0.000020309 -0.000001320 -0.000010596 0.000003959 0.000004885 -0.000001975 -0.000009869 -0.000003780 -0.000005165 0.000003950 -0.000006237 0.000003383 -0.000012015 -0.000013576 -0.000001147 -0.000006864 0.000003535 0.000004608 0.000002451 0.000003542 -0.000000376 -0.000008741 282.0485999999998 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,9,7,8,6,5,1,4,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25BrO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s5;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000224095 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H8BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.0485999999998 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,9,7,8,6,5,1,4,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25BrO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s5;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15115.inp" -scrdir="/scratch/" chk=000224095-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000058 0.015453 0.003439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.3172872832 187 435 187 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.0485999999998 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,9,7,8,6,5,1,4,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25BrO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s5;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.011464 0.000000 5.741874 2.281970 0.000000 5.842183 1.292664 1.292529 0.000000 2.069161 6.228652 5.292684 5.120058 0.000000 2.972398 4.783269 4.164480 3.757631 1.514517 0.000000 3.952634 5.003902 5.016272 4.271035 2.405300 1.431480 0.000000 2.977655 7.087953 6.523917 6.129370 1.513578 2.384475 2.357292 0.000000 3.954827 6.478085 6.384398 5.722574 2.405001 2.359651 1.474718 1.429262 0.000000 3.576244 3.652622 2.767463 2.491493 2.633248 1.398738 2.466449 3.761621 3.691373 0.000000 5.147411 4.180563 4.816637 3.785377 3.744737 2.467247 1.412138 3.743612 2.627677 2.871272 0.000000 3.592472 8.491760 7.864696 7.522624 2.639957 3.767993 3.692330 1.404241 2.464493 5.120459 5.027306 0.000000 5.151570 7.460140 7.640692 6.859015 3.743391 3.744070 2.625209 2.465657 1.410578 5.025257 3.326924 2.865681 0.000000 4.847478 2.380063 2.378724 1.480563 3.866583 2.403670 2.790535 4.722729 4.244091 1.416345 2.438959 6.125277 5.385896 0.000000 5.518670 2.771082 3.651676 2.491961 4.317517 2.821218 2.432526 4.739573 3.859366 2.484486 1.409774 6.109734 4.714974 1.415462 0.000000 4.869374 9.257405 8.910601 8.414061 3.884902 4.747453 4.268641 2.425654 2.815161 6.144019 5.413098 1.417238 2.462781 6.957738 6.673947 0.000000 5.517537 8.805455 8.812394 8.127387 4.309243 4.736987 3.857175 2.812881 2.429110 6.103832 4.718436 2.464031 1.414829 6.647044 6.087529 1.417890 0.000000 2.523326 6.594176 5.415886 5.424116 1.100992 2.212831 3.229670 2.214889 3.230305 3.005412 4.498291 3.017260 4.498118 4.317864 4.936995 4.336620 4.930112 0.000000 3.477752 3.976204 2.424852 2.692223 2.963331 2.193947 3.473960 4.337521 4.552668 1.093182 3.963816 5.595179 5.936189 2.177255 3.463745 6.762788 6.903959 3.059462 0.000000 6.008217 4.833988 5.783257 4.663349 4.591833 3.465722 2.187416 4.281215 2.949928 3.965750 1.094489 5.411937 3.166181 3.432618 2.173380 5.519148 4.574033 5.372000 5.058226 0.000000 3.462985 9.099027 8.220549 8.039099 2.938375 4.316115 4.534868 2.178930 3.461133 5.564349 5.921332 1.095097 3.960654 6.719341 6.889820 2.187943 3.457589 3.039707 5.846537 6.403560 0.000000 6.012890 7.336203 7.843024 6.917148 4.591997 4.283010 2.948889 3.465215 2.187953 5.413044 3.166778 3.960996 1.095345 5.493633 4.568621 3.454638 2.182883 5.372458 6.416344 2.653428 5.055970 0.000000 6.560526 2.410817 3.959856 2.675969 5.410453 3.913390 3.437952 5.781165 4.798656 3.456801 2.192268 7.129830 5.484506 2.165828 1.093092 7.599926 6.890219 6.013887 4.338402 2.531290 7.946111 5.154265 0.000000 5.588463 10.345630 9.940462 9.483763 4.802954 5.785723 5.362363 3.420166 3.910265 7.175338 6.502302 2.178794 3.448975 8.035001 7.769020 1.095184 2.177673 5.142464 7.736226 6.569475 2.517489 4.350952 8.691055 0.000000 6.565136 9.626218 9.785650 9.033265 5.403500 5.771111 4.782282 3.908090 3.424409 7.115231 5.467024 3.450261 2.176770 7.558076 6.869012 2.177001 1.095313 6.011207 7.953411 5.134166 4.354784 2.510499 7.578150 2.497533 0.000000 C13H8BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.0485999999998 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,9,7,8,6,5,1,4,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25BrO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s1;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s5;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5445803 0.2478231 0.1764501 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 35611 LenC2= 6266 LenP2D= 21392. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 3.15D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -717.456399047767 -717.354377973381 0.102021074386 -717.739625278192 -0.385247304811 -717.754801378588 -0.015176100397 -717.780660729621 -0.025859351033 -717.783604666504 -0.002943936883 -717.793929370814 -0.010324704310 -717.794929153126 -0.000999782312 -717.794981234604 -0.000052081478 -717.794986647473 -0.000005412869 -717.794987049272 -0.000000401800 -717.794987131214 -0.000000081941 -717.794987142630 -0.000000011417 -717.794987143432 -0.000000000802 -717.794987143536 -0.000000000104 -717.794987143542 -0.000000000006 -717.794987143550 -0.000000000008 -717.794987144 17 7.055454586487e+02 -3.753324522259e+03 1.286666789183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 939524096 MDV= 784896211 LenX= 784896211 LenY= 784860801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831803. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 9.59D-15 1.28D-09 XBig12= 1.12D+03 2.58D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.59D-15 1.28D-09 XBig12= 4.81D+02 4.36D+00. 75 vectors produced by pass 2 Test12= 9.59D-15 1.28D-09 XBig12= 1.70D+00 1.19D-01. 75 vectors produced by pass 3 Test12= 9.59D-15 1.28D-09 XBig12= 1.85D-03 4.51D-03. 67 vectors produced by pass 4 Test12= 9.59D-15 1.28D-09 XBig12= 3.43D-07 5.56D-05. 16 vectors produced by pass 5 Test12= 9.59D-15 1.28D-09 XBig12= 3.99D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 9.59D-15 1.28D-09 XBig12= 8.38D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.551 14.380 194.519 -5.434 15.928 81.891 606.384 24.569 467.941 -19.217 71.497 151.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1515.300S Sat Dec 2 18:29:02 2017 -18.80110 -18.80099 -14.21231 -9.98896 -9.98303 -9.95560 -9.95356 -9.94830 -9.94800 -9.94623 -9.94587 -9.94489 -9.93726 -9.93575 -9.93567 -9.93502 -1.11006 -0.95460 -0.85193 -0.81270 -0.77746 -0.75356 -0.72266 -0.70824 -0.70683 -0.64766 -0.64569 -0.59319 -0.56284 -0.55339 -0.53682 -0.50067 -0.48809 -0.47114 -0.46992 -0.44897 -0.43986 -0.42740 -0.42427 -0.41980 -0.41482 -0.40155 -0.39308 -0.36857 -0.35650 -0.34883 -0.34587 -0.33175 -0.32639 -0.28999 -0.27311 -0.26707 -0.25846 -0.25651 -0.25311 -0.24764 -0.23941 -0.23149 -0.14291 -0.11480 -0.08418 -0.06132 -0.03420 -0.02449 0.03119 0.03647 0.04640 0.05438 0.07123 0.07975 0.08743 0.10378 0.10591 0.11066 0.11534 0.12435 0.13091 0.14113 0.15378 0.16129 0.16778 0.17631 0.19268 0.20271 0.20813 0.21119 0.22298 0.23919 0.24909 0.25914 0.26348 0.27087 0.28352 0.29160 0.29286 0.30130 0.30913 0.31203 0.32294 0.32672 0.33576 0.34361 0.35259 0.35551 0.35916 0.36218 0.36525 0.37678 0.38226 0.38846 0.39081 0.40071 0.40592 0.41410 0.42012 0.43016 0.43569 0.43879 0.47901 0.48147 0.48905 0.49362 0.49778 0.50927 0.51941 0.52923 0.53261 0.56306 0.57738 0.58135 0.58359 0.58531 0.61173 0.61593 0.64496 0.66999 0.67654 0.69142 0.69736 0.73118 0.73959 0.75496 0.77441 0.81844 0.83116 0.87521 0.89690 0.91204 0.92698 0.92903 0.96479 0.96570 0.97897 0.99556 1.03339 1.06703 1.11805 1.13333 1.16094 1.17431 1.18814 1.21632 1.25222 1.31362 1.34386 1.37988 1.40811 1.44739 1.54793 1.75145 6.51514 22.23354 22.41734 22.48814 22.54557 22.56070 22.58925 22.60499 22.63467 22.67747 22.70141 22.70767 22.75669 22.78247 31.34523 41.44823 41.55739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O N C C C C C C C C C C C C C H H H H H H H H 0.000658 -0.209539 -0.205633 0.017818 -0.818862 0.388253 0.197048 0.351631 0.198687 -0.531955 -0.364585 -0.377315 -0.382418 0.406824 -0.379661 -0.228663 -0.221536 0.328807 0.308126 0.253853 0.259334 0.246754 0.289590 0.236944 0.235843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C C C C C C C 0.000658 -0.209539 -0.205633 0.017818 -0.490056 0.388253 0.197048 0.351631 0.198687 -0.223829 -0.110733 -0.117982 -0.135663 0.406824 -0.090072 0.008281 0.014307 0.00000 -2.43088111e+00 -1.37171235e+00 2.97073631e-01 2.96550910e+02 1.43795111e+01 1.94518758e+02 -5.43391088e+00 1.59275199e+01 8.18905623e+01 -7.2158 -0.0009 -0.0008 -0.0007 2.8081 4.8931 44.4249 55.2232 74.5751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4223 55.2180 74.5690 86.0195 137.0205 142.2917 189.6151 222.7680 256.6820 312.7738 322.1851 415.1672 442.5973 450.1074 477.7631 494.5018 544.1585 553.1498 568.9976 631.2728 635.9114 660.8461 702.0476 729.4780 746.4976 766.2995 770.1022 791.8407 840.6610 858.1460 887.5401 903.7257 947.9915 959.1148 991.4379 995.4829 996.8398 1026.2948 1069.8386 1100.2936 1123.6115 1125.3592 1162.6026 1176.0382 1184.1927 1201.9138 1209.8615 1242.1482 1283.7029 1305.0177 1360.4888 1386.8926 1405.7105 1436.6675 1445.1148 1463.4978 1488.9927 1591.6278 1593.2429 1616.6392 1619.9916 3081.2385 3133.3944 3141.9266 3151.8963 3153.7700 3169.7951 3177.0219 3184.7262 8.6438 11.7001 8.6632 9.1422 4.6432 6.3357 5.7279 8.4167 7.5452 7.5612 5.0833 3.2382 3.6621 4.5288 7.0790 6.2951 5.4246 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